##  [Quantum Simulations Group Home](/quantum-simulations-group-home) 

Materials Science Division

# Quantum Simulations Group



 



 

 



 

 



 

 

 

The Quantum Simulations Group specializes in integrating state-of-the-art quantum simulation approaches with data science and large-scale computing resources to validate, understand, and predict the properties and performance of materials.



 



 

 



 

 



 

 

 

Our multidisciplinary team strives to advance the fundamental understanding of complex materials, such as disordered and amorphous systems, as well as solid–liquid and solid–solid interfaces, under realistic operating conditions.

We support priorities relevant to LLNL’s [national security mission](https://www.llnl.gov/purpose/missions), including efforts in the [Global Security Directorate](https://gs.llnl.gov/) and the [Laboratory for Energy Applications for the Future](https://leaf.llnl.gov/). We lead modeling and simulation activities for multiple Department of Energy entities that bring together researchers across disciplines, national labs, and universities, including:

- [HydroGEN Advanced Water Splitting Materials Consortium](https://www.energy.gov/eere/h2awsm/hydrogen-advanced-water-splitting-materials-consortium-homepage)
- [Hydrogen Materials Advanced Research Consortium (HyMARC)](https://www.hymarc.org/home)
- [Hydrogen from Next-generation Electrolyzers of Water (H2NEW) Consortium](https://h2new.energy.gov/)
- [Cathode-Electrolyte Interphase (CEI) Consortium](https://www.pnnl.gov/projects/cathode-electrolyte-interphase-consortium)
- [Center for Enhanced Nanofluidic Transport (CENT)](https://cent.mit.edu/)
- [Ensembles of Photosynthetic Nanoreactors (EPN)](https://photosynthesis.uci.edu/)



 



 

 



 

 



 

 

 

## In the news



 




  var news_data_28 = "[{&quot;nid&quot;:&quot;52561&quot;,&quot;tid&quot;:&quot;336&quot;,&quot;vid&quot;:&quot;tags&quot;,&quot;category&quot;:null,&quot;name&quot;:&quot;Physics&quot;,&quot;title&quot;:&quot;Order to disorder: a closer look at icy surfaces&quot;,&quot;source&quot;:&quot;pao&quot;,&quot;ext_link&quot;:null,&quot;pub_date&quot;:&quot;March 6, 2025&quot;,&quot;terms&quot;:&quot;756:Advanced Materials and Manufacturing,846:HPC, Simulation, and Data Science,501:Materials Science,881:Physical and Life Sciences,336:Physics&quot;,&quot;alias&quot;:&quot;http:\/\/contenthub.llnl.gov\/\/article\/52561\/order-disorder-closer-look-icy-surfaces&quot;,&quot;alias_path&quot;:&quot;\/article\/52561\/order-disorder-closer-look-icy-surfaces&quot;,&quot;body_value&quot;:&quot;Much like a tongue freezes to a frigid metal pole, ice can cause speed up the adsorption, or stickiness, of molecules. An icy surface can also cause molecules to degrade in the presence of light, releasing trace gases. Before researchers can measure these reactions and incorporate their impacts in global atmospheric models, researchers first need to understand the\u2026&quot;,&quot;body_mini_value&quot;:&quot;Much like a tongue freezes to a frigid metal pole, ice can cause speed up the adsorption, or stickiness, of molecules. An icy surface can\u2026&quot;,&quot;thumbnail_380_380&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_380_380\/public\/2025-03\/icy%20surfaces%20journal%20cover%20edit.jpg?itok=r6aTrPYl&quot;,&quot;crop_thumbnail&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_400_225\/public\/2025-03\/icy%20surfaces%20journal%20cover%20edit.jpg?itok=ZTKXgYgt&quot;,&quot;scaled_1140w&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/scaled_1140w\/public\/2025-03\/icy%20surfaces%20journal%20cover%20edit.jpg?itok=i4bsei_s&quot;,&quot;original&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/2025-03\/icy%20surfaces%20journal%20cover%20edit.jpg&quot;},{&quot;nid&quot;:&quot;52526&quot;,&quot;tid&quot;:&quot;246&quot;,&quot;vid&quot;:&quot;tags&quot;,&quot;category&quot;:null,&quot;name&quot;:&quot;Laboratory Directed Research and Development&quot;,&quot;title&quot;:&quot;Breaking down corrosion to predict failure and design stronger materials&quot;,&quot;source&quot;:&quot;pao&quot;,&quot;ext_link&quot;:null,&quot;pub_date&quot;:&quot;March 3, 2025&quot;,&quot;terms&quot;:&quot;756:Advanced Materials and Manufacturing,246:Laboratory Directed Research and Development,536:Laboratory for Energy Applications for the Future,501:Materials Science,881:Physical and Life Sciences,796:Top Story&quot;,&quot;alias&quot;:&quot;http:\/\/contenthub.llnl.gov\/\/article\/52526\/breaking-down-corrosion-predict-failure-design-stronger-materials&quot;,&quot;alias_path&quot;:&quot;\/article\/52526\/breaking-down-corrosion-predict-failure-design-stronger-materials&quot;,&quot;body_value&quot;:&quot;You\u2019ve seen the movie scene: dilapidated skyscrapers, collapsed bridges, and empty, shell-like cars in a post-apocalyptic city. While Hollywood imagines fictional causes for this decay, in reality, the culprit is far more mundane: corrosion. Corrosion costs trillions of dollars globally, with up to three percent of the U.S. GDP spent on failing materials. New research from\u2026&quot;,&quot;body_mini_value&quot;:&quot;You\u2019ve seen the movie scene: dilapidated skyscrapers, collapsed bridges, and empty, shell-like cars in a post-apocalyptic city. While\u2026&quot;,&quot;thumbnail_380_380&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_380_380\/public\/2025-02\/corrosion.jpg?itok=HFhqVhg7&quot;,&quot;crop_thumbnail&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_400_225\/public\/2025-02\/corrosion.jpg?itok=HHFjlsDH&quot;,&quot;scaled_1140w&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/scaled_1140w\/public\/2025-02\/corrosion.jpg?itok=IOcoB4R6&quot;,&quot;original&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/2025-02\/corrosion.jpg&quot;},{&quot;nid&quot;:&quot;52366&quot;,&quot;tid&quot;:&quot;501&quot;,&quot;vid&quot;:&quot;tags&quot;,&quot;category&quot;:null,&quot;name&quot;:&quot;Materials Science&quot;,&quot;title&quot;:&quot;Identifying material properties for more efficient solid-state batteries&quot;,&quot;source&quot;:&quot;pao&quot;,&quot;ext_link&quot;:null,&quot;pub_date&quot;:&quot;Jan. 30, 2025&quot;,&quot;terms&quot;:&quot;756:Advanced Materials and Manufacturing,536:Laboratory for Energy Applications for the Future,501:Materials Science,881:Physical and Life Sciences,796:Top Story&quot;,&quot;alias&quot;:&quot;http:\/\/contenthub.llnl.gov\/\/article\/52366\/identifying-material-properties-more-efficient-solid-state-batteries&quot;,&quot;alias_path&quot;:&quot;\/article\/52366\/identifying-material-properties-more-efficient-solid-state-batteries&quot;,&quot;body_value&quot;:&quot;Researchers at Lawrence Livermore National Laboratory (LLNL) have developed a novel, integrated modeling approach to identify and improve key interface and microstructural features in complex materials typically used for advanced batteries. The work helped unravel the relationship between material microstructure and key properties and better predict how those properties\u2026&quot;,&quot;body_mini_value&quot;:&quot;Researchers at Lawrence Livermore National Laboratory (LLNL) have developed a novel, integrated modeling approach to identify and improve\u2026&quot;,&quot;thumbnail_380_380&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_380_380\/public\/2025-01\/2024-11-26_solid-state-batteries.jpg?itok=Ma1xFEgB&quot;,&quot;crop_thumbnail&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_400_225\/public\/2025-01\/2024-11-26_solid-state-batteries.jpg?itok=V2O089CB&quot;,&quot;scaled_1140w&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/scaled_1140w\/public\/2025-01\/2024-11-26_solid-state-batteries.jpg?itok=HmRaiBpR&quot;,&quot;original&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/2025-01\/2024-11-26_solid-state-batteries.jpg&quot;},{&quot;nid&quot;:&quot;52146&quot;,&quot;tid&quot;:&quot;501&quot;,&quot;vid&quot;:&quot;tags&quot;,&quot;category&quot;:null,&quot;name&quot;:&quot;Materials Science&quot;,&quot;title&quot;:&quot;Predicting atomic structures proves useful in energy and sustainability&quot;,&quot;source&quot;:&quot;pao&quot;,&quot;ext_link&quot;:null,&quot;pub_date&quot;:&quot;Dec. 10, 2024&quot;,&quot;terms&quot;:&quot;951:Energy,536:Laboratory for Energy Applications for the Future,501:Materials Science,881:Physical and Life Sciences,796:Top Story&quot;,&quot;alias&quot;:&quot;http:\/\/contenthub.llnl.gov\/\/article\/52146\/predicting-atomic-structures-proves-useful-energy-sustainability&quot;,&quot;alias_path&quot;:&quot;\/article\/52146\/predicting-atomic-structures-proves-useful-energy-sustainability&quot;,&quot;body_value&quot;:&quot;Researchers at Lawrence Livermore National Laboratory (LLNL) have developed a new approach that combines generative artificial intelligence (AI) and first-principles simulations to predict three-dimensional (3D) atomic structures of highly complex materials. This research highlights LLNL\u2019s efforts in advancing machine learning for materials science research and supporting\u2026&quot;,&quot;body_mini_value&quot;:&quot;Researchers at Lawrence Livermore National Laboratory (LLNL) have developed a new approach that combines generative artificial\u2026&quot;,&quot;thumbnail_380_380&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_380_380\/public\/2024-12\/atomic%20structures_875x500.jpg?itok=FeLSEE21&quot;,&quot;crop_thumbnail&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_400_225\/public\/2024-12\/atomic%20structures_875x500.jpg?itok=cv3-TLKJ&quot;,&quot;scaled_1140w&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/scaled_1140w\/public\/2024-12\/atomic%20structures_875x500.jpg?itok=yLfmqBKk&quot;,&quot;original&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/2024-12\/atomic%20structures_875x500.jpg&quot;},{&quot;nid&quot;:&quot;51571&quot;,&quot;tid&quot;:&quot;501&quot;,&quot;vid&quot;:&quot;tags&quot;,&quot;category&quot;:null,&quot;name&quot;:&quot;Materials Science&quot;,&quot;title&quot;:&quot;Chemical and transportation industries could get a boost with new catalyst coating&quot;,&quot;source&quot;:&quot;pao&quot;,&quot;ext_link&quot;:null,&quot;pub_date&quot;:&quot;Aug. 1, 2024&quot;,&quot;terms&quot;:&quot;756:Advanced Materials and Manufacturing,1036:Earth system resilience,951:Energy,536:Laboratory for Energy Applications for the Future,501:Materials Science,506:Nuclear and Chemical Sciences,881:Physical and Life Sciences,796:Top Story&quot;,&quot;alias&quot;:&quot;http:\/\/contenthub.llnl.gov\/\/article\/51571\/chemical-transportation-industries-could-get-boost-new-catalyst-coating&quot;,&quot;alias_path&quot;:&quot;\/article\/51571\/chemical-transportation-industries-could-get-boost-new-catalyst-coating&quot;,&quot;body_value&quot;:&quot;Coupling electrochemical conversion of the greenhouse gas CO2 with renewable electricity sources \u2014 such as solar and wind \u2014 promises green production of high-demand chemicals and transportation fuels. Carbon dioxide coupling products such as ethylene, ethanol and acetic acid are particularly useful as feedstocks for the chemical industry and powering vehicles. While\u2026&quot;,&quot;body_mini_value&quot;:&quot;Coupling electrochemical conversion of the greenhouse gas CO2 with renewable electricity sources \u2014 such as solar and wind \u2014 promises\u2026&quot;,&quot;thumbnail_380_380&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_380_380\/public\/2024-07\/catlyst875.jpg?itok=f9Ld-LeX&quot;,&quot;crop_thumbnail&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_400_225\/public\/2024-07\/catlyst875.jpg?itok=h1u8IzTK&quot;,&quot;scaled_1140w&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/scaled_1140w\/public\/2024-07\/catlyst875.jpg?itok=iMloFw5H&quot;,&quot;original&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/2024-07\/catlyst875.jpg&quot;},{&quot;nid&quot;:&quot;51506&quot;,&quot;tid&quot;:&quot;501&quot;,&quot;vid&quot;:&quot;tags&quot;,&quot;category&quot;:null,&quot;name&quot;:&quot;Materials Science&quot;,&quot;title&quot;:&quot;Confined water gets electric &quot;,&quot;source&quot;:&quot;pao&quot;,&quot;ext_link&quot;:null,&quot;pub_date&quot;:&quot;July 25, 2024&quot;,&quot;terms&quot;:&quot;951:Energy,846:HPC, Simulation, and Data Science,536:Laboratory for Energy Applications for the Future,501:Materials Science,601:Office of Science,881:Physical and Life Sciences,796:Top Story&quot;,&quot;alias&quot;:&quot;http:\/\/contenthub.llnl.gov\/\/article\/51506\/confined-water-gets-electric&quot;,&quot;alias_path&quot;:&quot;\/article\/51506\/confined-water-gets-electric&quot;,&quot;body_value&quot;:&quot;When water gets inside nanopores with sizes below 10 nanometers, new physics emerge: new phases of ice were observed and ultrafast proton transport was measured. Confined water also plays a role in biology, where aquaporins cross cellular membranes to allow specific transport of water and other small molecules through nanometer-scale channels. However, this field lacks a\u2026&quot;,&quot;body_mini_value&quot;:&quot;When water gets inside nanopores with sizes below 10 nanometers, new physics emerge: new phases of ice were observed and ultrafast proton\u2026&quot;,&quot;thumbnail_380_380&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_380_380\/public\/2024-07\/Confined%20water-nanopores%20_1280px.jpg?itok=84-_exFp&quot;,&quot;crop_thumbnail&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_400_225\/public\/2024-07\/Confined%20water-nanopores%20_1280px.jpg?itok=611kyXFT&quot;,&quot;scaled_1140w&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/scaled_1140w\/public\/2024-07\/Confined%20water-nanopores%20_1280px.jpg?itok=3Dbp4WZq&quot;,&quot;original&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/2024-07\/Confined%20water-nanopores%20_1280px.jpg&quot;},{&quot;nid&quot;:&quot;51441&quot;,&quot;tid&quot;:&quot;96&quot;,&quot;vid&quot;:&quot;tags&quot;,&quot;category&quot;:null,&quot;name&quot;:&quot;Carbon nanotubes&quot;,&quot;title&quot;:&quot;Nano-confinement may be key to improving hydrogen production&quot;,&quot;source&quot;:&quot;pao&quot;,&quot;ext_link&quot;:null,&quot;pub_date&quot;:&quot;July 15, 2024&quot;,&quot;terms&quot;:&quot;96:Carbon nanotubes,536:Laboratory for Energy Applications for the Future,501:Materials Science,926:Nuclear, Chem, and Isotopic S\u0026T,881:Physical and Life Sciences,796:Top Story&quot;,&quot;alias&quot;:&quot;http:\/\/contenthub.llnl.gov\/\/article\/51441\/nano-confinement-may-be-key-improving-hydrogen-production&quot;,&quot;alias_path&quot;:&quot;\/article\/51441\/nano-confinement-may-be-key-improving-hydrogen-production&quot;,&quot;body_value&quot;:&quot;Researchers at Lawrence Livermore National Laboratory (LLNL) have discovered a new mechanism that can boost the efficiency of hydrogen production through water splitting. This research, published in ACS Applied Materials \u0026amp; Interfaces, was featured on the journal cover and provides new insights into the behavior of water reactivity and proton transfer under extreme\u2026&quot;,&quot;body_mini_value&quot;:&quot;Researchers at Lawrence Livermore National Laboratory (LLNL) have discovered a new mechanism that can boost the efficiency of hydrogen\u2026&quot;,&quot;thumbnail_380_380&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_380_380\/public\/2024-07\/ACS_Improving%20hydrogen_Pham_TiO2.jpg?itok=yBMfA0po&quot;,&quot;crop_thumbnail&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_400_225\/public\/2024-07\/ACS_Improving%20hydrogen_Pham_TiO2.jpg?itok=uOZQHbRX&quot;,&quot;scaled_1140w&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/scaled_1140w\/public\/2024-07\/ACS_Improving%20hydrogen_Pham_TiO2.jpg?itok=LrgJvo1v&quot;,&quot;original&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/2024-07\/ACS_Improving%20hydrogen_Pham_TiO2.jpg&quot;},{&quot;nid&quot;:&quot;51126&quot;,&quot;tid&quot;:&quot;501&quot;,&quot;vid&quot;:&quot;tags&quot;,&quot;category&quot;:null,&quot;name&quot;:&quot;Materials Science&quot;,&quot;title&quot;:&quot;Going with the flow: research dives into electrodes on energy storage batteries&quot;,&quot;source&quot;:&quot;pao&quot;,&quot;ext_link&quot;:null,&quot;pub_date&quot;:&quot;April 24, 2024&quot;,&quot;terms&quot;:&quot;536:Laboratory for Energy Applications for the Future,501:Materials Science,881:Physical and Life Sciences,641:Quantum Simulations Group,796:Top Story&quot;,&quot;alias&quot;:&quot;http:\/\/contenthub.llnl.gov\/\/article\/51126\/going-flow-research-dives-electrodes-energy-storage-batteries&quot;,&quot;alias_path&quot;:&quot;\/article\/51126\/going-flow-research-dives-electrodes-energy-storage-batteries&quot;,&quot;body_value&quot;:&quot;As a grid-scale energy storage system, flow batteries have gained increasing attention as a means to address the challenges associated with fluctuations and intermittency in renewable energy sources. Vanadium redox flow batteries (VRFBs) have emerged as promising solutions for stationary grid energy storage due to their high efficiency, scalability, safety, near room\u2026&quot;,&quot;body_mini_value&quot;:&quot;As a grid-scale energy storage system, flow batteries have gained increasing attention as a means to address the challenges associated\u2026&quot;,&quot;thumbnail_380_380&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_380_380\/public\/2024-04\/2024_PLS_WenyuSun_1280px.jpg?itok=2QtkmySE&quot;,&quot;crop_thumbnail&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_400_225\/public\/2024-04\/2024_PLS_WenyuSun_1280px.jpg?itok=kZ61AqGb&quot;,&quot;scaled_1140w&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/scaled_1140w\/public\/2024-04\/2024_PLS_WenyuSun_1280px.jpg?itok=w1kiyhv_&quot;,&quot;original&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/2024-04\/2024_PLS_WenyuSun_1280px.jpg&quot;},{&quot;nid&quot;:&quot;53346&quot;,&quot;tid&quot;:&quot;501&quot;,&quot;vid&quot;:&quot;tags&quot;,&quot;category&quot;:null,&quot;name&quot;:&quot;Materials Science&quot;,&quot;title&quot;:&quot;Ultrawide Bandgap Materials in the Spotlight&quot;,&quot;source&quot;:&quot;external&quot;,&quot;ext_link&quot;:&quot;https:\/\/str.llnl.gov\/past-issues\/december-2023\/ultrawide-bandgap-materials-spotlight&quot;,&quot;pub_date&quot;:&quot;Dec. 1, 2023&quot;,&quot;terms&quot;:&quot;501:Materials Science,881:Physical and Life Sciences&quot;,&quot;alias&quot;:&quot;http:\/\/contenthub.llnl.gov\/\/article\/53346\/ultrawide-bandgap-materials-spotlight&quot;,&quot;alias_path&quot;:&quot;\/article\/53346\/ultrawide-bandgap-materials-spotlight&quot;,&quot;body_value&quot;:&quot;Lawrence Livermore researchers explore controlling semiconductors with light, rather than chemical impurities, to optimize for high-power and laser applications.&quot;,&quot;body_mini_value&quot;:&quot;Lawrence Livermore researchers explore controlling semiconductors with light, rather than chemical impurities, to optimize for high-power\u2026&quot;,&quot;thumbnail_380_380&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_380_380\/public\/2025-08\/2023-12_ultrawide-bandgap-materials.jpg?itok=wlAaD5Ju&quot;,&quot;crop_thumbnail&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/thumbnail_400_225\/public\/2025-08\/2023-12_ultrawide-bandgap-materials.jpg?itok=CbyONyw0&quot;,&quot;scaled_1140w&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/styles\/scaled_1140w\/public\/2025-08\/2023-12_ultrawide-bandgap-materials.jpg?itok=lg1onKFg&quot;,&quot;original&quot;:&quot;https:\/\/contenthub.llnl.gov\/sites\/contenthub\/files\/2025-08\/2023-12_ultrawide-bandgap-materials.jpg&quot;}]";
  var www_domain = "https://www.llnl.gov";
 

 





 

 



 

 



 

 

 

## Our research areas



 



  ![An artistic rendering of water molecules.](/sites/qsg/files/styles/orig/public/2026-03/water-molecules.jpg?itok=fidOwcFB)

 

 **Energy materials:** Our work supports the discovery and optimization of materials for a wide range of emerging energy technologies. Focus areas include [hydrogen](https://leaf.llnl.gov/research/hydrogen) storage and production, [batteries](https://leaf.llnl.gov/research/batteries) (including solid-state, lithium ion, lithium metal, and sodium ion), and [catalysts for energy conversion](https://leaf.llnl.gov/research/carbon).

**Materials under extreme conditions:** We leverage quantum simulations and machine learning tools to pinpoint key factors that initiate [corrosion and other failure modes](https://leaf.llnl.gov/research/degradation-supply-risk) under extreme conditions. We also develop strategies for selecting and developing durable materials for use in energy and other applications.

**Materials for quantum computing:** We combine state-of-the-art first principles with leadership-class high-performance computing to predict and design novel materials that will enable the development of new types of quantum systems, such as superconducting qubits.

**Advanced simulation methods:** We continually develop advanced simulation methods for predicting materials properties. One example is the INQ code developed by the LLNL-led [Center for Non-Perturbative Studies of Functional Materials under Non-Equilibrium Conditions](https://sc-programs.llnl.gov/basic-energy-science-at-llnl/npneq).



   



 

 



 

 



 

 

 

## Our team



 



 

 



 

 



 

 

 

### Leadership



 



 [![Pham, Tuan Anh](https://people.llnl.gov/sites/default/files/img/pham16_1.png)](https://people.llnl.gov/pham16) [Tuan Anh Pham](https://people.llnl.gov/pham16) 

Group Leader, Quantum Simulations Group

 

 

 

 [![Ogitsu, Tadashi](https://people.llnl.gov/sites/default/files/img/ogitsu1.png)](https://people.llnl.gov/ogitsu1) [Tadashi Ogitsu](https://people.llnl.gov/ogitsu1) 

Staff Scientist

 

 

 

 ![Varley, Joel Basile](https://qsg.llnl.gov/sites/qsg/files/styles/orig/public/2026-03/people-placeholder-msd.jpg?itok=VR-VdKVR) Joel Varley 



 

 

 

 



 

 



 

 



 

 

 

### Group members



 



 ![Akhade, Sneha Anil](https://qsg.llnl.gov/sites/qsg/files/styles/orig/public/2026-03/people-placeholder-msd.jpg?itok=VR-VdKVR) Sneha Akhade 



 

 

 

 ![Aydin, Fikret](https://qsg.llnl.gov/sites/qsg/files/styles/orig/public/2026-03/people-placeholder-msd.jpg?itok=VR-VdKVR) Fikret Aydin 



 

 

 

 ![Bunting, Rhys John](https://qsg.llnl.gov/sites/qsg/files/styles/orig/public/2026-03/people-placeholder-msd.jpg?itok=VR-VdKVR) Rhys Bunting 



 

 

 

 [![Bushick, Kyle Matthew](https://people.llnl.gov/sites/default/files/img/bushick1.png)](https://people.llnl.gov/bushick1) [Kyle Bushick](https://people.llnl.gov/bushick1) 

Postdoctoral Researcher

 

 

 

 ![Demireva, Maria Plamenova](https://qsg.llnl.gov/sites/qsg/files/styles/orig/public/2026-03/people-placeholder-msd.jpg?itok=VR-VdKVR) Maria Demireva 



 

 

 

 ![Deo, Shyam](https://qsg.llnl.gov/sites/qsg/files/styles/orig/public/2026-03/people-placeholder-msd.jpg?itok=VR-VdKVR) Shyam Deo 



 

 

 

 ![Holber, Jamie Elizabeth](https://qsg.llnl.gov/sites/qsg/files/styles/orig/public/2026-03/people-placeholder-msd.jpg?itok=VR-VdKVR) Jamie Holber 



 

 

 

 ![Kang, ShinYoung](https://qsg.llnl.gov/sites/qsg/files/styles/orig/public/2026-03/people-placeholder-msd.jpg?itok=VR-VdKVR) ShinYoung Kang 



 

 

 

 ![Kaufman, Jonas Leif](https://qsg.llnl.gov/sites/qsg/files/styles/orig/public/2026-03/people-placeholder-msd.jpg?itok=VR-VdKVR) Jonas Kaufman 



 

 

 

 [![Kim, Kwangnam](https://people.llnl.gov/sites/default/files/img/kim109_1.png)](https://people.llnl.gov/kim109) [Kwangnam Kim](https://people.llnl.gov/kim109) 

Staff Scientist

 

 

 

 [![Kim, CE](https://people.llnl.gov/sites/default/files/img/kim87.png)](https://people.llnl.gov/kim87) [CE Kim](https://people.llnl.gov/kim87) 

Staff scientist

 

 

 

 [![Li, Sichi](https://people.llnl.gov/sites/default/files/img/li77_1.png)](https://people.llnl.gov/li77) [Sichi Li](https://people.llnl.gov/li77) 

Staff Scientist

 

 

 

 ![Rajpurohit, Sangeeta](https://qsg.llnl.gov/sites/qsg/files/styles/orig/public/2026-03/people-placeholder-msd.jpg?itok=VR-VdKVR) Sangeeta Rajpurohit 



 

 

 

 [![Rampal, Nikhil](https://people.llnl.gov/sites/default/files/img/rampal1_1.png)](https://people.llnl.gov/rampal1) [Nikhil Rampal](https://people.llnl.gov/rampal1) 

Postdoctoral Researcher

 

 

 

 [![Ray, Keith George](https://people.llnl.gov/sites/default/files/img/ray30.png)](https://people.llnl.gov/ray30) [Keith Ray](https://people.llnl.gov/ray30) 

Research Scientist

 

 

 

 ![Rowberg, Andrew](https://qsg.llnl.gov/sites/qsg/files/styles/orig/public/2026-03/people-placeholder-msd.jpg?itok=VR-VdKVR) Andrew Rowberg 



 

 

 

 ![Srivastava, Shivani](https://qsg.llnl.gov/sites/qsg/files/styles/orig/public/2026-03/people-placeholder-msd.jpg?itok=VR-VdKVR) Shivani Srivastava 



 

 

 

 ![Srinivas, Sanjana](https://qsg.llnl.gov/sites/qsg/files/styles/orig/public/2026-03/people-placeholder-msd.jpg?itok=VR-VdKVR) Sanjana Srinivas 



 

 

 

 [![Walton, Christopher C.](https://people.llnl.gov/sites/default/files/img/walton9.png)](https://people.llnl.gov/walton9) [Christopher Walton](https://people.llnl.gov/walton9) 

Materials Scientist

 

 

 

 ![Wan, Sabrina](https://people.llnl.gov/sites/default/files/img/wan6.png) Sabrina Wan 



 

 

 

 ![Weitzner, Stephen Eric](https://qsg.llnl.gov/sites/qsg/files/styles/orig/public/2026-03/people-placeholder-msd.jpg?itok=VR-VdKVR) Stephen Weitzner 



 

 

 

 [![Zaitseva, Natalia P.](https://people.llnl.gov/sites/default/files/img/zaitseva1.png)](https://people.llnl.gov/zaitseva1) [Natalia Zaitseva](https://people.llnl.gov/zaitseva1) 



 

 

 

 



 

 



 

 



 

 

 

## Our publications



 



 
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  var pub_author_id = "15048518500,33068519600,52463103500,56001223800,57198580998,57190122181,7409873713,57195335391,7005272400,22836276400,56585694100,7103010374,56562360000,57200143950,15027704700,35553730600";
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      var start_date = "2020";
  var end_date = "2030";
  

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